2-butyl-1-ethylsulfanyl-3-methylbenzene

C13H20S — CID 100940163

IUPAC2-butyl-1-ethylsulfanyl-3-methylbenzene
SMILESCCCCc1c(C)cccc1SCC
InChIInChI=1S/C13H20S/c1-4-6-9-12-11(3)8-7-10-13(12)14-5-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeyTVVCCRGDRSWRCR-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.45
Rot. Bonds5

About 2-butyl-1-ethylsulfanyl-3-methylbenzene

2-butyl-1-ethylsulfanyl-3-methylbenzene (PubChem CID 100940163) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 2-butyl-1-ethylsulfanyl-3-methylbenzene.

Molecular Properties

Compound Name2-butyl-1-ethylsulfanyl-3-methylbenzene
PubChem CID100940163
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name2-butyl-1-ethylsulfanyl-3-methylbenzene
SMILESCCCCc1c(C)cccc1SCC
InChIInChI=1S/C13H20S/c1-4-6-9-12-11(3)8-7-10-13(12)14-5-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeyTVVCCRGDRSWRCR-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethylsulfanyl-2-fluoro-3-methylbenzene
CID 91876383
2-butyl-3-methylphenol
CID 174788119
2-butyl-1-(2-butyl-3-methylphenoxy)-3-methylbenzene
CID 175265756
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382
1-methyl-2-pentyl-3-propan-2-ylbenzene
CID 173336481
2-hexyl-3-methylphenol
CID 28322
1,2-dihexyl-3-methylbenzene
CID 15920121
2-ethyl-1-ethylsulfanyl-3-iodobenzene
CID 91875986
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267
2-butyl-3-methylphenol;2,3-dimethylphenol
CID 67848527
1-methyl-2-undecylsulfanylbenzene
CID 173415196
(2-butyl-6-methylphenyl)methanamine
CID 163670855

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethylsulfanyl-3-methylbenzene?
The IUPAC name of 2-butyl-1-ethylsulfanyl-3-methylbenzene (CID 100940163) is 2-butyl-1-ethylsulfanyl-3-methylbenzene.
What is the SMILES notation for 2-butyl-1-ethylsulfanyl-3-methylbenzene?
The canonical SMILES for 2-butyl-1-ethylsulfanyl-3-methylbenzene is CCCCc1c(C)cccc1SCC.
What is the InChIKey of 2-butyl-1-ethylsulfanyl-3-methylbenzene?
The InChIKey is TVVCCRGDRSWRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-4-6-9-12-11(3)8-7-10-13(12)14-5-2/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 2-butyl-1-ethylsulfanyl-3-methylbenzene?
2-butyl-1-ethylsulfanyl-3-methylbenzene has a molecular weight of 208.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethylsulfanyl-3-methylbenzene is sourced from PubChem (CID 100940163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).